2-[4-(hydroxymethyl)phenoxy]pentanoic acid

C12H16O4 — CID 83037900

IUPAC2-[4-(hydroxymethyl)phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-2-3-11(12(14)15)16-10-6-4-9(8-13)5-7-10/h4-7,11,13H,2-3,8H2,1H3,(H,14,15)
InChIKeyKIWMKHHMQYKAID-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-(hydroxymethyl)phenoxy]pentanoic acid

2-[4-(hydroxymethyl)phenoxy]pentanoic acid (PubChem CID 83037900) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]pentanoic acid
PubChem CID83037900
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[4-(hydroxymethyl)phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H16O4/c1-2-3-11(12(14)15)16-10-6-4-9(8-13)5-7-10/h4-7,11,13H,2-3,8H2,1H3,(H,14,15)
InChIKeyKIWMKHHMQYKAID-UHFFFAOYSA-N
XLogP1.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propan-2-ylphenoxy)pentanoic acid
CID 54792638
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 174761695
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408
sodium 2-phenoxypentanoate
CID 59946136
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-phenoxypentaneperoxoic acid
CID 18459699
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-ethoxy-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63073122
2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]pentanoic acid?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]pentanoic acid (CID 83037900) is 2-[4-(hydroxymethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]pentanoic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]pentanoic acid is CCCC(Oc1ccc(CO)cc1)C(=O)O.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]pentanoic acid?
The InChIKey is KIWMKHHMQYKAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-11(12(14)15)16-10-6-4-9(8-13)5-7-10/h4-7,11,13H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]pentanoic acid?
2-[4-(hydroxymethyl)phenoxy]pentanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]pentanoic acid is sourced from PubChem (CID 83037900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).